MMsINC Database Search


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MMsINC code: MMs03715261

Type: Neutral
Formula: C₁₈H₂₂O

SMILES:

O(C(CC)c1ccccc1)C(CC)c1ccccc1

InChI:

InChI=1/C18H22O/c1-3-17(15-11-7-5-8-12-15)19-18(4-2)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0485 kcal/mol

Physical Properties
Molecular Weight: 254.373 g/mol	logS: -4.32694	SlogP: 5.4966	Reactive groups: 0

Topological Properties
Globularity: 0.210861	Sterimol/B1: 2.42768	Sterimol/B2: 2.55018	Sterimol/B3: 6.5453
Sterimol/B4: 6.91251	Sterimol/L: 14.2848

Surface and Volume Properties
Accessible surface: 506.652	Positive charged surface: 310.829	Negative charged surface: 195.823	Volume: 281.25
Hydrophobic surface: 470.66	Hydrophilic surface: 35.992

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.